==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/ANTIBIOTIC 18-JUL-00 1FCM . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR A.PATERA,L.C.BLASZCZAK,B.K.SHOICHET . 710 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28026.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 514 72.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 136 19.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 10 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 44 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 92 13.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 185 26.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 22 3.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 2 2 2 0 2 0 4 2 2 1 2 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 4 6 8 2 0 2 4 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 5 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 1 A A 0 0 88 0, 0.0 35,-0.0 0, 0.0 5,-0.0 0.000 360.0 360.0 360.0-176.8 22.8 -20.5 35.1 2 2 A P >> - 0 0 53 0, 0.0 4,-3.1 0, 0.0 3,-0.5 -0.282 360.0-130.3 -53.0 131.8 23.8 -19.4 38.6 3 3 A Q H 3> S+ 0 0 143 1,-0.3 4,-1.8 2,-0.2 5,-0.1 0.731 107.1 58.5 -57.9 -23.1 20.6 -18.2 40.3 4 4 A Q H 3> S+ 0 0 111 2,-0.2 4,-1.7 3,-0.1 -1,-0.3 0.919 110.8 41.0 -72.2 -43.7 22.4 -15.0 41.3 5 5 A I H <> S+ 0 0 1 -3,-0.5 4,-2.0 2,-0.2 5,-0.2 0.940 114.3 53.0 -66.8 -46.6 23.2 -14.2 37.7 6 6 A N H X S+ 0 0 55 -4,-3.1 4,-2.1 1,-0.2 -2,-0.2 0.875 109.9 51.4 -55.9 -39.2 19.7 -15.3 36.7 7 7 A D H X S+ 0 0 41 -4,-1.8 4,-1.8 -5,-0.2 -1,-0.2 0.858 110.0 41.0 -73.1 -40.9 18.2 -13.0 39.3 8 8 A I H X S+ 0 0 28 -4,-1.7 4,-2.5 2,-0.2 5,-0.3 0.970 115.7 53.6 -73.4 -45.6 19.8 -9.6 38.6 9 9 A V H >X S+ 0 0 0 -4,-2.0 4,-2.4 -5,-0.2 3,-0.9 0.955 114.6 38.4 -46.7 -69.1 19.5 -10.1 34.9 10 10 A H H 3X S+ 0 0 68 -4,-2.1 4,-1.4 -5,-0.2 -1,-0.2 0.811 116.5 52.1 -52.8 -36.0 15.8 -10.9 35.0 11 11 A R H 3< S+ 0 0 179 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.784 116.9 38.3 -73.7 -27.3 15.1 -8.2 37.7 12 12 A T H S+ 0 0 50 0, 0.0 4,-3.7 0, 0.0 5,-0.4 0.858 115.0 60.6 -66.1 -32.5 10.9 -3.7 33.9 16 16 A L H X S+ 0 0 10 -4,-1.4 4,-1.5 1,-0.2 -2,-0.2 0.877 106.6 44.8 -61.3 -36.1 13.4 -2.2 31.4 17 17 A I H X>S+ 0 0 30 -4,-2.5 5,-1.8 -3,-0.3 4,-0.6 0.906 116.3 47.7 -72.9 -39.1 11.6 -4.0 28.6 18 18 A E H ><5S+ 0 0 150 -4,-1.9 3,-0.6 -5,-0.2 -2,-0.2 0.945 113.9 44.3 -67.2 -49.8 8.2 -3.0 30.0 19 19 A Q H 3<5S+ 0 0 134 -4,-3.7 -1,-0.2 1,-0.2 -2,-0.2 0.886 122.2 38.4 -63.7 -39.5 9.1 0.7 30.6 20 20 A Q H 3<5S- 0 0 45 -4,-1.5 -1,-0.2 -5,-0.4 -2,-0.2 0.459 102.4-130.4 -93.0 2.2 10.7 1.1 27.2 21 21 A K T <<5 - 0 0 166 -3,-0.6 -3,-0.2 -4,-0.6 -4,-0.1 0.953 36.8-176.3 44.7 60.5 8.3 -1.1 25.3 22 22 A I < - 0 0 8 -5,-1.8 -1,-0.2 1,-0.1 3,-0.1 -0.837 19.7-155.4 -94.2 117.4 11.1 -3.1 23.7 23 23 A P S S+ 0 0 28 0, 0.0 19,-1.9 0, 0.0 2,-0.4 0.919 74.0 3.3 -54.2 -57.4 9.9 -5.8 21.2 24 24 A G E +A 41 0A 0 17,-0.3 309,-1.7 19,-0.1 2,-0.3 -0.998 66.3 177.5-141.9 144.0 12.8 -8.1 21.5 25 25 A M E -AB 40 332A 0 15,-2.0 15,-2.6 -2,-0.4 2,-0.4 -0.997 12.1-164.6-148.3 149.8 16.0 -8.3 23.5 26 26 A A E -AB 39 331A 0 305,-2.3 305,-2.9 -2,-0.3 2,-0.4 -0.990 11.1-173.7-130.9 138.6 19.1 -10.4 24.0 27 27 A V E -AB 38 330A 0 11,-2.5 11,-2.1 -2,-0.4 2,-0.4 -0.999 6.1-171.2-137.7 139.6 21.5 -10.2 26.9 28 28 A A E -AB 37 329A 0 301,-1.9 301,-1.8 -2,-0.4 2,-0.5 -0.976 5.4-163.2-125.8 138.8 24.8 -12.0 27.7 29 29 A V E -AB 36 328A 0 7,-2.1 7,-1.9 -2,-0.4 2,-0.8 -0.993 8.7-152.0-123.1 126.6 26.7 -11.8 30.9 30 30 A I E -AB 35 327A 0 297,-2.9 297,-0.9 -2,-0.5 2,-0.6 -0.870 17.9-176.2 -99.2 104.1 30.4 -12.9 31.0 31 31 A Y E > S-AB 34 326A 44 3,-2.7 3,-1.3 -2,-0.8 295,-0.2 -0.900 71.1 -27.6-106.3 112.1 31.1 -14.1 34.6 32 32 A Q T 3 S- 0 0 102 293,-0.8 -1,-0.2 -2,-0.6 294,-0.2 0.945 129.1 -46.2 47.1 54.4 34.7 -15.1 35.2 33 33 A G T 3 S+ 0 0 32 292,-1.2 -1,-0.3 -3,-0.2 293,-0.1 0.563 117.0 106.1 69.6 13.3 35.1 -15.9 31.6 34 34 A K E < -A 31 0A 94 -3,-1.3 -3,-2.7 2,-0.0 2,-0.3 -0.989 62.4-131.9-125.6 134.1 31.9 -17.9 31.0 35 35 A P E -A 30 0A 44 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.669 15.2-167.2 -88.5 140.1 28.8 -16.6 29.1 36 36 A Y E -A 29 0A 32 -7,-1.9 -7,-2.1 -2,-0.3 2,-0.3 -0.973 15.4-146.9-123.0 136.2 25.3 -16.8 30.3 37 37 A Y E +A 28 0A 56 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.804 16.9 179.3-113.2 147.8 22.4 -16.0 27.9 38 38 A F E -A 27 0A 14 -11,-2.1 -11,-2.5 -2,-0.3 2,-0.3 -0.995 4.6-174.0-143.1 146.5 19.0 -14.5 28.2 39 39 A T E +A 26 0A 55 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.997 4.3 175.7-147.6 136.8 16.3 -13.8 25.7 40 40 A W E -A 25 0A 35 -15,-2.6 -15,-2.0 -2,-0.3 11,-0.1 -0.947 43.6 -13.5-137.0 158.3 13.0 -12.0 25.6 41 41 A G E S-A 24 0A 36 -2,-0.3 10,-2.1 -17,-0.2 2,-0.4 -0.006 86.5 -25.2 60.4-152.2 10.3 -11.1 23.1 42 42 A Y E -I 50 0B 109 -19,-1.9 3,-0.3 8,-0.3 291,-0.2 -0.847 18.8-169.1-114.6 140.3 10.2 -11.0 19.3 43 43 A A E S+ 0 0 6 6,-1.9 155,-2.7 -2,-0.4 2,-0.2 0.658 101.7 15.7 -88.2 -21.8 12.8 -10.7 16.5 44 44 A D E >>> -I 49 0B 16 5,-1.5 5,-1.5 153,-0.2 4,-0.7 -0.653 66.7-168.3-155.5 92.0 9.8 -10.3 14.2 45 45 A I G >45S+ 0 0 83 -3,-0.3 3,-1.0 1,-0.2 -1,-0.1 0.863 87.6 54.9 -48.2 -47.6 6.4 -9.5 15.6 46 46 A A G 345S+ 0 0 82 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.884 117.6 33.0 -57.6 -46.3 4.6 -10.1 12.4 47 47 A K G <45S- 0 0 148 -3,-0.5 -1,-0.3 2,-0.1 -2,-0.2 0.326 105.1-128.0 -93.0 6.9 5.9 -13.7 11.8 48 48 A K T <<5 + 0 0 150 -3,-1.0 -3,-0.2 -4,-0.7 -2,-0.1 0.826 50.4 159.0 49.4 36.7 6.1 -14.3 15.6 49 49 A Q E < -I 44 0B 96 -5,-1.5 -6,-1.9 1,-0.0 -5,-1.5 -0.762 33.6-138.3 -84.4 132.0 9.7 -15.4 15.4 50 50 A P E -I 42 0B 69 0, 0.0 2,-0.3 0, 0.0 -8,-0.3 -0.438 21.6 -94.1 -88.2 171.1 11.1 -15.1 19.0 51 51 A V + 0 0 1 -10,-2.1 2,-0.3 -2,-0.1 -26,-0.0 -0.626 53.3 171.2 -78.9 136.3 14.5 -13.7 19.9 52 52 A T > - 0 0 53 -2,-0.3 3,-1.4 143,-0.1 172,-0.3 -0.833 52.8 -93.0-138.1 178.8 17.1 -16.5 20.3 53 53 A Q T 3 S+ 0 0 75 1,-0.3 172,-1.0 -2,-0.3 171,-0.1 0.654 127.8 54.1 -69.4 -10.5 20.8 -16.8 20.8 54 54 A Q T 3 S+ 0 0 89 169,-0.1 -1,-0.3 170,-0.1 -3,-0.0 0.499 81.5 115.9 -97.7 -10.8 20.9 -17.1 17.0 55 55 A T < - 0 0 4 -3,-1.4 2,-0.5 1,-0.1 169,-0.3 -0.301 61.7-131.4 -63.5 142.3 19.0 -13.8 16.2 56 56 A L B -j 196 0C 1 139,-3.2 141,-2.2 136,-0.1 2,-0.3 -0.857 23.6-171.7 -99.9 130.4 20.9 -11.0 14.4 57 57 A F E -K 222 0D 1 165,-2.3 165,-1.8 -2,-0.5 2,-0.5 -0.899 29.9-113.3-117.6 147.0 20.8 -7.5 15.8 58 58 A E E -K 221 0D 2 -2,-0.3 163,-0.2 163,-0.2 274,-0.2 -0.703 24.9-163.9 -80.9 124.9 22.0 -4.3 14.2 59 59 A L > - 0 0 0 161,-2.0 3,-1.6 -2,-0.5 2,-0.2 0.739 17.1-176.1 -79.5 -25.8 24.9 -3.1 16.4 60 60 A G G > + 0 0 0 160,-0.6 3,-1.8 158,-0.5 160,-0.3 -0.450 69.3 2.1 67.3-130.1 25.0 0.4 15.0 61 61 A S G > S+ 0 0 19 1,-0.3 3,-2.5 249,-0.3 -1,-0.3 0.679 117.8 77.5 -65.1 -18.6 27.8 2.4 16.5 62 62 A V G X> S+ 0 0 0 -3,-1.6 3,-1.9 1,-0.3 4,-0.5 0.707 78.5 78.6 -61.7 -16.6 29.1 -0.5 18.5 63 63 A S H X> S+ 0 0 0 -3,-1.8 4,-1.7 1,-0.3 3,-0.9 0.769 76.5 73.0 -61.9 -24.9 30.4 -1.5 15.0 64 64 A K H <> S+ 0 0 2 -3,-2.5 4,-2.3 153,-0.4 -1,-0.3 0.674 84.6 64.0 -66.7 -16.2 33.2 1.1 15.8 65 65 A T H <> S+ 0 0 0 -3,-1.9 4,-2.4 202,-0.3 -1,-0.2 0.857 104.7 46.3 -74.2 -31.0 34.8 -1.3 18.2 66 66 A F H S+ 0 0 2 -4,-1.9 5,-2.4 2,-0.2 6,-0.9 0.860 110.5 49.2 -66.0 -33.7 46.7 -3.1 10.6 75 75 A I H ><5S+ 0 0 10 -4,-1.8 3,-1.9 2,-0.2 -2,-0.2 0.938 110.8 49.7 -67.0 -49.8 49.1 -1.0 12.8 76 76 A A H 3<5S+ 0 0 11 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.888 108.1 54.0 -56.8 -39.8 50.3 -4.2 14.4 77 77 A R T 3<5S- 0 0 102 -4,-2.5 -1,-0.3 -5,-0.1 -2,-0.2 0.592 113.8-122.8 -71.3 -8.0 50.8 -5.6 10.9 78 78 A G T < 5S+ 0 0 57 -3,-1.9 -3,-0.2 2,-0.2 -2,-0.1 0.629 80.6 119.8 75.3 13.6 52.9 -2.5 10.1 79 79 A E S - 0 0 68 -2,-0.3 3,-0.9 4,-0.1 22,-0.3 -0.984 16.3-138.5-134.6 146.8 50.7 4.0 11.6 82 82 A L T 3 S+ 0 0 7 -2,-0.3 22,-1.9 1,-0.2 23,-0.3 0.724 104.6 61.9 -75.8 -18.7 48.5 6.2 13.7 83 83 A S T 3 S+ 0 0 29 571,-0.3 -1,-0.2 20,-0.2 570,-0.2 0.456 84.7 105.9 -85.2 -1.9 51.1 9.0 13.6 84 84 A D S < S- 0 0 11 -3,-0.9 19,-2.0 1,-0.1 20,-0.3 -0.541 77.7-110.9 -80.5 139.5 50.8 9.1 9.9 85 85 A P B > -M 102 0E 52 0, 0.0 3,-1.6 0, 0.0 4,-0.5 -0.352 26.1-119.6 -66.0 151.8 49.0 12.0 8.1 86 86 A T G > S+ 0 0 0 15,-3.2 3,-0.7 12,-0.4 4,-0.4 0.758 109.4 69.5 -62.4 -22.6 45.8 11.1 6.4 87 87 A T G 3 S+ 0 0 46 14,-0.3 -1,-0.3 11,-0.2 6,-0.2 0.675 83.1 71.6 -68.5 -21.5 47.2 12.2 3.1 88 88 A K G < S+ 0 0 120 -3,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.896 108.6 32.8 -62.7 -39.6 49.6 9.2 3.1 89 89 A Y S < S+ 0 0 19 -3,-0.7 -1,-0.2 -4,-0.5 -2,-0.2 0.412 130.3 36.9 -97.6 -0.8 46.7 6.8 2.4 90 90 A W > + 0 0 33 -4,-0.4 3,-2.1 -3,-0.2 -1,-0.3 -0.564 64.1 173.9-151.2 77.3 44.7 9.3 0.3 91 91 A P T 3 S+ 0 0 78 0, 0.0 -4,-0.1 0, 0.0 -3,-0.1 0.681 77.5 67.1 -59.8 -23.2 47.1 11.3 -1.8 92 92 A E T 3 S+ 0 0 103 1,-0.2 2,-2.3 -3,-0.1 3,-0.3 0.505 71.8 101.7 -77.8 -2.1 44.2 13.0 -3.6 93 93 A L < + 0 0 3 -3,-2.1 -1,-0.2 -6,-0.2 5,-0.1 -0.475 44.5 151.1 -85.0 73.1 43.4 14.6 -0.3 94 94 A T + 0 0 106 -2,-2.3 -1,-0.2 3,-0.1 5,-0.1 0.745 20.6 114.6 -76.7 -32.9 44.9 17.9 -1.4 95 95 A A S > S- 0 0 21 -3,-0.3 3,-1.5 1,-0.2 4,-0.3 -0.109 71.9-123.8 -43.3 139.2 43.0 20.6 0.5 96 96 A K G > S+ 0 0 147 1,-0.3 3,-0.7 2,-0.2 -1,-0.2 0.610 100.8 73.7 -68.3 -11.0 45.3 22.3 2.9 97 97 A Q G 3 S+ 0 0 39 1,-0.2 -1,-0.3 36,-0.2 3,-0.2 0.553 87.3 65.0 -79.4 -4.5 43.2 21.6 6.1 98 98 A W G X S+ 0 0 1 -3,-1.5 3,-2.7 1,-0.2 -12,-0.4 0.659 72.4 101.5 -89.3 -17.4 44.3 18.0 6.0 99 99 A N T < S+ 0 0 100 -3,-0.7 -12,-0.2 1,-0.3 -1,-0.2 0.804 92.2 23.6 -31.3 -66.4 48.0 18.8 6.6 100 100 A G T 3 S+ 0 0 45 -3,-0.2 2,-0.7 -15,-0.1 -1,-0.3 0.016 94.9 115.3 -99.1 29.8 48.3 18.0 10.3 101 101 A I < - 0 0 1 -3,-2.7 -15,-3.2 4,-0.0 -14,-0.3 -0.895 47.7-172.3-101.5 116.5 45.3 15.6 10.4 102 102 A T B > -M 85 0E 23 -2,-0.7 4,-1.8 -17,-0.3 3,-0.2 -0.460 41.3-103.2-102.5 172.4 46.5 12.1 11.2 103 103 A L H > S+ 0 0 0 -19,-2.0 4,-2.8 -22,-0.3 5,-0.2 0.832 123.1 59.9 -62.0 -31.8 45.0 8.6 11.3 104 104 A L H > S+ 0 0 5 -22,-1.9 4,-1.7 -20,-0.3 6,-0.3 0.909 104.0 50.5 -62.4 -39.9 44.9 9.0 15.1 105 105 A H H >>S+ 0 0 22 -23,-0.3 5,-1.9 2,-0.2 6,-0.6 0.917 112.2 45.4 -62.5 -46.1 42.7 12.1 14.6 106 106 A L H ><5S+ 0 0 0 -4,-1.8 3,-1.1 1,-0.2 -2,-0.2 0.958 114.1 49.3 -62.1 -50.9 40.3 10.2 12.3 107 107 A A H 3<5S+ 0 0 0 -4,-2.8 160,-0.5 1,-0.2 -1,-0.2 0.764 117.3 39.8 -60.6 -29.3 40.1 7.2 14.6 108 108 A T H 3<5S- 0 0 0 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.302 107.6-112.7-109.7 10.5 39.5 9.2 17.7 109 109 A Y T <<5S+ 0 0 3 -3,-1.1 37,-1.9 -4,-0.6 4,-0.2 0.743 85.1 113.8 66.5 28.3 37.0 11.9 16.6 110 110 A T < + 0 0 0 -5,-1.9 32,-2.5 -6,-0.3 33,-0.3 0.021 29.7 109.3-118.3 27.0 39.6 14.7 17.1 111 111 A A S S- 0 0 1 -6,-0.6 -1,-0.1 30,-0.2 -5,-0.1 0.699 100.1 -83.8 -76.7 -20.0 40.3 15.9 13.5 112 112 A G S S- 0 0 0 32,-0.3 26,-1.9 -3,-0.2 27,-1.4 0.733 88.9 -31.2 121.2 43.5 38.5 19.1 14.1 113 113 A G + 0 0 16 31,-0.3 23,-0.1 -4,-0.2 3,-0.1 0.764 67.3 178.4 93.5 25.5 34.7 18.8 13.7 114 114 A L - 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